2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide

• ChemBase编号: 687085
• 分子式: C25H28ClN3OS
• 平均质量: 454.02732
• 单一同位素质量: 453.16416121
• SMILES: N1(c2ccc(NC(=O)Cc3cc(Cl)ccc3)cc2)CCC(NC(c2sccc2)C)CC1
• Canonical SMILES: O=C(Cc1cccc(c1)Cl)Nc1ccc(cc1)N1CCC(CC1)NC(c1cccs1)C
• InChI: InChI=1S/C25H28ClN3OS/c1-18(24-6-3-15-31-24)27-22-11-13-29(14-12-22)23-9-7-21(8-10-23)28-25(30)17-19-4-2-5-20(26)16-19/h2-10,15-16,18,22,27H,11-14,17H2,1H3,(H,28,30)
• InChIKey: HALTXMUZDRLBHX-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• IUPAC传统名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(thiophen-2-yl)ethyl]amino}piperidin-1-yl)phenyl]acetamide
• 别名: 2-(3-chlorophenyl)-N-[4-(4-{[1-(2-thienyl)ethyl]amino}-1-piperidinyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 15.492955
• 质子受体: 3
• 质子供体: 2
• LogD (pH = 5.5): 2.2944317
• LogD (pH = 7.4): 3.4812891
• Log P: 5.4550724
• 摩尔折射率: 130.954 cm^3
• 极化性: 49.73109 Å^3
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7
• 里宾斯基五规则: false

Provided by Chembridge

• 质子受体: 2
• 质子供体: 2
• Log P: 4.91
• LOG S: -7.07
• 极化表面积: 44.37 Å^2
• 可自由旋转的化学键: 7